Abstract: Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials. To find such routes, computer-assisted synthesis planning (CASP) methods are employed, which rely on a single-step model of chemical reactivity. In this study, we introduce a template-based single-step retrosynthesis model based on Modern Hopfield Networks, which learn an encoding of both molecules and reaction templates in order to predict the relevance of templates for a given molecule...
Podden och tillhörande omslagsbild på den här sidan tillhör Valence Discovery. Innehållet i podden är skapat av Valence Discovery och inte av, eller tillsammans med, Poddtoppen.